2-((2,4,8,10-TETRAKIS(1,1-DIMETHYLETHYL)DIBENZO(D,F)(1,3,2)-DIOXAPHOSPHEPIN-6-YL)OXY)-N,N-BIS(2-((2,4,8,10-TETRAKIS(1,1-DIMETHYLETHYL)DIBENZO(D,F)(1,3,2)-DIOXAPHOSPHEPHEPIN-6-YL)OXY)ETHYL)ETHANAMINE

General Information

Mainterm2-((2,4,8,10-TETRAKIS(1,1-DIMETHYLETHYL)DIBENZO(D,F)(1,3,2)-DIOXAPHOSPHEPIN-6-YL)OXY)-N,N-BIS(2-((2,4,8,10-TETRAKIS(1,1-DIMETHYLETHYL)DIBENZO(D,F)(1,3,2)-DIOXAPHOSPHEPHEPIN-6-YL)OXY)ETHYL)ETHANAMINE
CAS Reg.No.(or other ID)80410-33-9
Regnum 178.2010

From www.fda.gov

Computed Descriptors

Download SDF
2D Structure
CID174215
IUPAC Name2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxy-N,N-bis[2-(2,4,8,10-tetratert-butylbenzo[d][1,3,2]benzodioxaphosphepin-6-yl)oxyethyl]ethanamine
InChIInChI=1S/C90H132NO9P3/c1-79(2,3)55-43-61-62-44-56(80(4,5)6)50-68(86(22,23)24)74(62)96-101(95-73(61)67(49-55)85(19,20)21)92-40-37-91(38-41-93-102-97-75-63(45-57(81(7,8)9)51-69(75)87(25,26)27)64-46-58(82(10,11)12)52-70(76(64)98-102)88(28,29)30)39-42-94-103-99-77-65(47-59(83(13,14)15)53-71(77)89(31,32)33)66-48-60(84(16,17)18)54-72(78(66)100-103)90(34,35)36/h43-54H,37-42H2,1-36H3
InChI KeyYAGPRJYCDKGWJR-UHFFFAOYSA-N
Canonical SMILESCC(C)(C)C1=CC(=C2C(=C1)C3=CC(=CC(=C3OP(O2)OCCN(CCOP4OC5=C(C=C(C=C5C6=CC(=CC(=C6O4)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)CCOP7OC8=C(C=C(C=C8C9=CC(=CC(=C9O7)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C
Molecular FormulaC90H132NO9P3
Wikipediatris(2-((2,4,8,10-tetra-tert- butyldibenzo(D,f)(1,3,2)dioxaphosphepin-6-yl)oxy)ethyl)amine

From Pubchem

Computed Properties

Property Name Property Value
Molecular Weight1464.965
Hydrogen Bond Donor Count0
Hydrogen Bond Acceptor Count10
Rotatable Bond Count24
Complexity2250.0
CACTVS Substructure Key Fingerprint A A A D c f B + P A M A A A A A A A A A A A A A A A A A A A A A A A A w Y M G D B I k A A A A B / g A A H g A A A C A A D g T h m A Y y B s M A A R C I Q q B S A I A C A A A k I A A A i A E M C M g K J j K A F R K A M Q A k w B G Y i Y f L y P C P o A A C A A A I A A B A A A Q A A B A A A A A A A A A A A A = =
Topological Polar Surface Area110.0
Monoisotopic Mass1463.911
Exact Mass1463.911
XLogP3None
XLogP3-AA29.9
Compound Is CanonicalizedTrue
Formal Charge0
Heavy Atom Count103
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Isotope Atom Count0
Covalently-Bonded Unit Count1

From Pubchem

ADMET Predicted Profile --- Classification

Model Result Probability
Absorption
Blood-Brain BarrierBBB+0.8963
Human Intestinal AbsorptionHIA+0.9632
Caco-2 PermeabilityCaco2+0.5162
P-glycoprotein SubstrateSubstrate0.7623
P-glycoprotein InhibitorInhibitor0.9259
Inhibitor0.5153
Renal Organic Cation TransporterNon-inhibitor0.5738
Distribution
Subcellular localizationMitochondria0.4567
Metabolism
CYP450 2C9 SubstrateNon-substrate0.7778
CYP450 2D6 SubstrateNon-substrate0.7034
CYP450 3A4 SubstrateSubstrate0.7553
CYP450 1A2 InhibitorNon-inhibitor0.7107
CYP450 2C9 InhibitorNon-inhibitor0.7987
CYP450 2D6 InhibitorNon-inhibitor0.7439
CYP450 2C19 InhibitorNon-inhibitor0.7141
CYP450 3A4 InhibitorInhibitor0.8627
CYP Inhibitory PromiscuityLow CYP Inhibitory Promiscuity0.6480
Excretion
Toxicity
Human Ether-a-go-go-Related Gene InhibitionStrong inhibitor0.8503
Inhibitor0.6637
AMES ToxicityNon AMES toxic0.7234
CarcinogensNon-carcinogens0.6922
Fish ToxicityHigh FHMT0.8159
Tetrahymena Pyriformis ToxicityHigh TPT0.9468
Honey Bee ToxicityHigh HBT0.7644
BiodegradationNot ready biodegradable1.0000
Acute Oral ToxicityIII0.5231
Carcinogenicity (Three-class)Non-required0.5453

From admetSAR

ADMET Predicted Profile --- Regression

Model Value Unit
Absorption
Aqueous solubility-3.9993LogS
Caco-2 Permeability0.7499LogPapp, cm/s
Distribution
Metabolism
Excretion
Toxicity
Rat Acute Toxicity2.5989LD50, mol/kg
Fish Toxicity0.9382pLC50, mg/L
Tetrahymena Pyriformis Toxicity0.5530pIGC50, ug/L

From admetSAR